TY - JOUR
T1 - A practical treatment for the three-body interactions in the transcorrelated variational Monte Carlo method
T2 - Application to atoms from lithium to neon
AU - Umezawa, Naoto
AU - Tsuneyuki, Shinji
AU - Ohno, Takahisa
AU - Shiraishi, Kenji
AU - Chikyow, Toyohiro
PY - 2005/6/8
Y1 - 2005/6/8
N2 - We suggest a practical solution to dealing with the three-body interactions in the transcorrelated variational Monte Carlo method (TC-VMC). In the TC-VMC method, which was suggested in our previous paper [N. Umezawa and S. Tsuneyuki, J. Chem. Phys. 119, 10015 (2003)], the Jastrow-Slater-type wave function is efficiently optimized through a self-consistent procedure by minimizing the variance of the local energy. The three-body terms in the transcorrelated self-consistent-field equation, which have been simply ignored in our previous works, are efficiently calculated by the Monte Carlo numerical integration. We found that our treatment for the three-body interactions is successful for atoms from Li to Ne.
AB - We suggest a practical solution to dealing with the three-body interactions in the transcorrelated variational Monte Carlo method (TC-VMC). In the TC-VMC method, which was suggested in our previous paper [N. Umezawa and S. Tsuneyuki, J. Chem. Phys. 119, 10015 (2003)], the Jastrow-Slater-type wave function is efficiently optimized through a self-consistent procedure by minimizing the variance of the local energy. The three-body terms in the transcorrelated self-consistent-field equation, which have been simply ignored in our previous works, are efficiently calculated by the Monte Carlo numerical integration. We found that our treatment for the three-body interactions is successful for atoms from Li to Ne.
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U2 - 10.1063/1.1924597
DO - 10.1063/1.1924597
M3 - Article
AN - SCOPUS:20544460857
VL - 122
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 22
M1 - 224101
ER -